Classical density functional theory: an ideal tool to study heterogeneous crystal nucleation.

نویسندگان

  • Gerhard Kahl
  • Hartmut Löwen
چکیده

Density functional theory provides an ideal microscopic theory to address freezing and crystallization problems. We review the application of static density functional theory for the calculation of equilibrium phase diagrams. We also describe the dynamical extension of density functional theory for systems governed by overdamped Brownian dynamics. Applications of density functional theory to crystallization problems, in particular to heterogeneous crystal nucleation and subsequent crystal growth, are summarized. Heterogeneous nucleation at an externally imposed nucleation cluster is discussed in detail, in particular for a simple two-dimensional dipolar system. Finally the relation of dynamical density functional theory and the phase field crystal approach are outlined.

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Nucleation on a solid substrate: A density functional approach

We extend the density functional approach to the statistical mechanics of inhomogeneous fluids to calculate the rate of heterogeneous nucleation of the gas-to-liquid transition by a planar solid substrate. Comparison with classical nucleation theory ~extended to incorporate the line tension that results from three-phase contact! reveals the inadequacy of the latter approaches as the spinodal is...

متن کامل

Study of Cis–trans Isomerization Mechanism of [3-(3-Aminomethyl) Phenylazo] Phenyl Acetic Acid as a Causative Role in Alzheimer Using Density Functional Theory

Amyloid-β (Aβ) self-assembly into cross-β amyloidfibrils is implicated in a causative role in Alzheimer’s disease pathology.Uncertainties persist regarding the mechanisms of amyloid self assembly and the role of metastable prefibrillar aggregates. Aβ fibrilsfeature a sheet-turn-sheet motif in the constituent β-strands; as such, turn nucleation has been proposed as a rate-limiting step in the se...

متن کامل

TiO2/Graphene oxide nanocomposite as an ideal NO gas sensor: A density functional theory study

We performed a density functional theory investigation on the structural and electronic properties of pristine and nitrogen-doped TiO2/Graphene oxide nanocomposites as the adsorbents for the removal of toxic NO molecules in the environment. We presented the most stable adsorption configurations and examined the interaction of NO molecule with these doped and undoped nanocomposites. It turns out...

متن کامل

An empirical technique for prediction of nucleation mechanism and interfacial tension of potassium chloride nanoparticles

Prediction of the nucleation mechanism is one of the most critical factors in the design of a crystallization system. Information about the nucleation mechanism helps to control the size, shape, size distribution, and purity of the produced crystals. When the crystallization method is used for producing nanoparticles, the nucleation mechanism should be predicted. In this study, an empirical cor...

متن کامل

TiO2/Graphene oxide nanocomposite as an ideal NO gas sensor: A density functional theory study

We performed a density functional theory investigation on the structural and electronic properties of pristine and nitrogen-doped TiO2/Graphene oxide nanocomposites as the adsorbents for the removal of toxic NO molecules in the environment. We presented the most stable adsorption configurations and examined the interaction of NO molecule with these doped and undoped nanocomposites. It turns out...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

عنوان ژورنال:
  • Journal of physics. Condensed matter : an Institute of Physics journal

دوره 21 46  شماره 

صفحات  -

تاریخ انتشار 2009